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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Exploiting user activeness for data retention in HPC systems

HPC systems typically rely on the fixed-lifetime (FLT) data retention strategy, which only considers temporal locality of data accesses to parallel file systems. However, our extensive analysis based on the leadership-class HPC system traces suggests that the FLT approach often fails to capture the dynamics in users' behavior and leads to undesired data purge. In this study, we propose an activeness-based data retention (ActiveDR) solution, which advocates considering the data retention approach from a holistic activeness-based perspective. By evaluating the frequency and impact of users' activities, ActiveDR prioritizes the file purge process for inactive users and rewards active users with extended file lifetime on parallel storage. Our extensive evaluations based on the traces of the prior Titan supercomputer show that, when reaching the same purge target, ActiveDR achieves up to 37% file miss reduction as compared to the current FLT retention methodology.

Zhang, Wei↗
DOE OSTI2023

Enabling Scalable VQE Simulation on Leading HPC Systems

Large-scale simulations of quantum circuits pose significant challenges, especially in the context of quantum chemistry, due to the number of qubits, circuit depth, and the number of circuits needed per problem. High-performance computing (HPC) systems offer massive computational capabilities that could help overcome these obstacles. We developed a high-performance quantum circuit simulator, called NWQ-Sim, and demonstrate its capability to simulate large quantum chemistry problems on NERSC's Perlmutter supercomputer. Integrating NWQ-Sim with XACC, we have executed QPE and VQE algorithms for downfolded quantum chemistry systems at unprecedented scales. Our work demonstrates the potential of leveraging HPC resources to advance quantum chemistry and other applications of near-term quantum devices.

Wang, Meng↗
DOE OSTI2022

Lifting and Dropping VMs to Dynamically Transition Between Time- and Space-sharing for Large-Scale HPC Systems

As HPC environments increasingly integrate with edge based systems, system architectures will need to handle a broader class of workloads and scheduling requirements. One result of this shift will be the need to simultaneously support bulk-synchronous parallel (BSP) and on-demand service based applications on the same infrastructure. This in turn will require that future resource management approaches utilize both space-shared as well as time-shared resource scheduling strategies. In this work we introduce the concept of "VM-lifting'' (and its inverse "VM-Dropping'') which allows dynamically switching an HPC workload between space-shared and time-shared scheduling regimes. Our work targets co-kernel based HPC system software environments, in which multiple specialized OS kernels execute natively on dedicated physical resource partitions inside a single compute node. With VM-lifting, a native co-kernel can be migrated at runtime to and from locally hosted Virtual Machine Environments due to changing scheduling requirements of the node. This allows an HPC node to be dynamically (re-)configured as either a time-shared Infrastructure-as-a-Service (IaaS) resource or a dedicated space shared resource based on the current workload demands. We have implemented this approach in the context of the Hobbes Exascale System Software stack and have demonstrated that a node can be reconfigured with minimal impact on the running applications.

Gordon, Nick↗
DOE OSTI2026

Queue wait time prediction in high performance computing (HPC) systems

High Performance Computing (HPC) systems are critical enablers for groundbreaking scientific research across various domains. Efficient resource allocation, facilitated by job scheduling, is paramount for maximizing the utilization of HPC systems. However, the variability in wait times for queued jobs poses challenges for users, necessitating accurate job wait time estimation. This paper explores the influence of job characteristics, including job size (the number of nodes requested and walltime), the queue to which the job is submitted and other resource requirements, on job wait times in leadership-class HPC systems. Focusing on the Theta Cray XC40 and Polaris machines at Argonne National Laboratory, the study evaluates the performance of different supervised learning algorithms in predicting job wait times. It also evaluates the impact of data preprocessing, including outlier detection, Principal Component Analysis (PCA), and feature selection, on the performance of wait time prediction models. The findings reveal insights into the relationship between job characteristics and wait times, offering a foundation for optimizing resource allocation and enhancing user experience. The methodologies and tools developed in this study are adaptable to other leadership-class HPC systems, providing a valuable contribution to the broader HPC community aiming to improve job scheduling efficiency and user satisfaction.

Okafor, Nwamaka↗
DOE OSTI2023

A Vision for Coupling Operation of US Fusion Facilities with HPC Systems and the Implications for Workflows and Data Management

The operation of large US Department of Energy (DOE) research facilities, like the DIII-D National Fusion Facility, results in the collection of complex multi-dimensional scientific datasets, both experimental and model-generated. In the future, it is envisioned that integrated data analysis coupled with large-scale high performance computing (HPC) simulations will be used to improve experimental planning and operation. Practically, massive data sets from these simulations provide the physics basis for generation of both reduced semi-analytic and machine-learning-based models. Storage of both HPC simulation datasets (generated from US DOE leadership computing facilities) and experimental datasets presents significant challenges. In this paper, we present a vision for a DOE-wide data management workflow that integrates US DOE fusion facilities with leadership computing facilities. Data persistence and long-term availability beyond the length of allocated projects is essential, particularly for verification and recalibration of artificial intelligence and machine learning (AI/ML) models. Because these data sets are often generated and shared among hundreds of users across multiple leadership computing facility centers, they would benefit from cross-platform accessibility, persistent identifiers (e.g. DOI, or digital object identifier), and provenance tracking. Here, the ability to handle different data access patterns suggests that a combination of low cost, high latency (e.g. for storing ML training sets) and high cost, low latency systems (e.g. for real-time, integrated machine control feedback) may be needed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Study of interconnect errors, network congestion, and applications characteristics for throttle prediction on a large scale HPC system

Today’s High Performance Computing (HPC) systems contain thousand of nodes which work together to provide performance in the order of petaflops. The performance of these systems depends on various components like processors, memory, and interconnect. Among all, interconnect plays a major role as it glues together all the hardware components in an HPC system. A slow interconnect can impact a scientific application running on multiple processes severely as they rely on fast network messages to communicate and synchronize frequently. Unfortunately, the HPC community lacks a study that explores different interconnect errors, congestion events and applications characteristics on a large-scale HPC system. In our previous work, we process and analyze interconnect data of the Titan supercomputer to develop a thorough understanding of interconnects faults, errors, and congestion events. In this work, we first show how congestion events can impact application performance. We then investigate application characteristics interaction with interconnect errors and network congestion to predict applications encountering congestion with more than 90% accuracy.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Characterizing Machine Learning I/O Workloads on Leadership Scale HPC Systems

High performance computing (HPC) is no longer solely limited to traditional workloads such as simulation and modeling. With the increase in the popularity of machine learning (ML) and deep learning (DL) technologies, we are observing that an increasing number of HPC users are incorporating ML methods into their workflow and scientific discovery processes, across a wide spectrum of science domains such as biology, earth science, and physics. This gives rise to a diverse set of I/O patterns than the traditional checkpoint/restart-based HPC I/O behavior. The details of the I/O characteristics of such ML I/O workloads have not been studied extensively for large-scale leadership HPC systems. This paper aims to fill that gap by providing an in-depth analysis to gain an understanding of the I/O behavior of ML I/O workloads using darshan - an I/O characterization tool designed for lightweight tracing and profiling. We study the darshan logs of more than 23, 000 HPC ML I/O jobs over a time period of one year running on Summit - the second-fastest supercomputer in the world. This paper provides a systematic I/O characterization of ML I/O jobs running on a leadership scale supercomputer to understand how the I/O behavior differs across science domains and the scale of workloads, and analyze the usage of parallel file system and burst buffer by ML I/O workloads.

Paul, Arnab↗
DOE OSTI2023

Analyzing File Access Patterns on Large-Scale HPC Systems: Opportunities for File Prefetching

This paper explores the potential opportunities for implementing file prefetching techniques on large-scale high-performance computing (HPC) systems. Specifically, we investigate the file access patterns of various applications across multiple scientific domains using two years' worth of Darshan I/O traces obtained from the Summit supercomputer. We identify recurring trends and patterns which indicate that prefetching can be effectively leveraged to improve data access performance on HPC systems. This study serves as a valuable reference for system architects and developers in the HPC community, providing insights into the opportunities and challenges associated with enabling file prefetching on large-scale HPC systems.

Karimi, Ahmad Maroof↗
DOE OSTI2023

Design and implementation of I/O performance prediction scheme on HPC systems through large-scale log analysis

Abstract Large-scale high performance computing (HPC) systems typically consist of many thousands of CPUs and storage units used by hundreds to thousands of users simultaneously. Applications from large numbers of users have diverse characteristics, such as varying computation, communication, memory, and I/O intensity. A good understanding of the performance characteristics of each user application is important for job scheduling and resource provisioning. Among these performance characteristics, I/O performance is becoming increasingly important as data sizes rapidly increase and large-scale applications, such as simulation and model training, are widely adopted. However, predicting I/O performance is difficult because I/O systems are shared among all users and involve many layers of software and hardware stack, including the application, network interconnect, operating system, file system, and storage devices. Furthermore, updates to these layers and changes in system management policy can significantly alter the I/O behavior of applications and the entire system. To improve the prediction of the I/O performance on HPC systems, we propose integrating information from several different system logs and developing a regression-based approach to predict the I/O performance. Our proposed scheme can dynamically select the most relevant features from the log entries using various feature selection algorithms and scoring functions, and can automatically select the regression algorithm with the best accuracy for the prediction task. The evaluation results show that our proposed scheme can predict the write performance with up to 90% prediction accuracy and the read performance with up to 99% prediction accuracy using the real logs from the Cori supercomputer system at NERSC.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Fault-Tolerant Deep Learning Cache with Hash Ring for Load Balancing in HPC Systems

Large-scale DL on HPC systems like Frontier and Summit uses distributed node-local caching to address scalability and performance challenges. However, as these systems grow more complex, the risk of node failures increases, and current caching approaches lack fault tolerance, jeopardizing large-scale training jobs. We analyzed six months of SLURM job logs from Frontier and found that over 30% of jobs failed after an average of 75 minutes. To address this, we propose fault-tolerance strategies that recache data lost from failed nodes using a hash ring technique for balanced data recaching in the distributed node-local caching, reducing reliance on the PFS. Our extensive evaluations on Frontier showed that the hash ring-based recaching approach reduced training time by approximately 25% compared to the approach that redirects I/O to the PFS after node failures and demonstrated effective load balancing of training data across nodes.

Lee, Seoyeong↗
DOE OSTI2025

I/O in Machine Learning Applications on HPC Systems: A 360-degree Survey

Growing interest in Artificial Intelligence (AI) has resulted in a surge in demand for faster methods of Machine Learning (ML) model training and inference. This demand for speed has prompted the use of high performance computing (HPC) systems that excel in managing distributed workloads. Because data is the main fuel for AI applications, the performance of the storage and I/O subsystem of HPC systems is critical. In the past, HPC applications accessed large portions of data written by simulations or experiments or ingested data for visualizations or analysis tasks. ML workloads perform small reads spread across a large number of random files. This shift of I/O access patterns poses several challenges to modern parallel storage systems. In this paper, we survey I/O in ML applications on HPC systems, and target literature within a 6-year time window from 2019 to 2024. We define the scope of the survey, provide an overview of the common phases of ML, review available profilers and benchmarks, examine the I/O patterns encountered during offline data preparation, training, and inference, and explore I/O optimizations utilized in modern ML frameworks and proposed in recent literature. Lastly, we seek to expose research gaps that could spawn further R&D.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Predicting runtime and resource utilization of jobs on integrated cloud and HPC systems

Recent advances in virtualization technologies used in cloud computing offer performance that closely approaches bare-metal levels. Combined with specialized instance types and high-speed networking services for cluster computing, cloud platforms have become a compelling option for high-performance computing (HPC). However, most current batch job schedulers in HPC systems are designed for homogeneous clusters and make decisions based on limited information about jobs and system status. Scientists typically submit computational jobs to these schedulers with a requested runtime that is often over- or under-estimated. More accurate runtime predictions can help schedulers make better decisions and reduce job turnaround times. Here, they can also support decisions about migrating jobs to the cloud to avoid long queue wait times in HPC systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

SPEChpc 2021 Benchmark Suites for Modern HPC Systems

The SPEChpc 2021 suites are application-based benchmarks de- signed to measure performance of modern HPC systems. The bench- marks support MPI, MPI+OpenMP, MPI+OpenMP target offload, MPI+OpenACC and are portable across all major HPC platforms.

Boehm, Swen↗
DOE OSTI2026

Energy–Performance Trade-offs in Privacy-Preserving Federated Learning on SmartNIC-Enabled HPC Systems

Federated learning (FL) is increasingly deployed on accelerator-rich high-performance computing (HPC) systems, yet the system-level energy cost of privacy-aware FL remains poorly understood, particularly across heterogeneous networking and server-placement options. We present a measurement-driven study of energy–performance trade-offs for FL on GH200-class nodes across three deployment configurations: CPU-Ethernet, CPU-InfiniBand (RDMA-capable), and a DPU-hosted FL server over InfiniBand using a BlueField-3 SmartNIC/DPU. Using NVIDIA FLARE (NVFLARE), we align node-level power telemetry with per-round timing extracted from NVFLARE logs to quantify time-to-solution (TTS), energy-to-solution (ETS), energy-delay product (EDP), and synchronization behavior for three transformer models (ALBERT, DistilBERT, BERT), trained with and without differential privacy (DP). We find that interconnect choice is the dominant driver of runtime and energy: host-managed InfiniBand consistently reduces communication overhead versus Ethernet, yielding lower TTS/ETS/EDP. In contrast, in our NVFLARE deployment, placing the FL server on the DPU does not consistently match CPU-InfiniBand performance and can be slower—especially for larger models—highlighting that server placement alone is not sufficient to guarantee end-to-end gains. Finally, under our fixed-round protocol, DP increases per-round cost and runtime variance; ETS increases largely in proportion to TTS because average node power remains relatively stable across configurations.

Kotevska, Olivera [ORNL] (ORCID:0000000316772243)↗
DOE OSTI2025

Regen: An object layout regenerator on large-scale production HPC systems

This article proposes an object layout regenerator called Regen which regenerates and removes the object layout dynamically to improve the read performance of applications. Regen first detects frequent access patterns from the I/O requests of the applications. Second, Regen reorganizes the objects and regenerates or preallocates new object layouts according to the identified access patterns. Finally, Regen removes or reuses the obsolete or regenerated object layouts as necessary. As a result, Regen accelerates access to objects by providing a flexible object layout. We implement Regen as a framework on top of Proactive Data Container (PDC) and evaluate it on Cori supercomputer, a production-scale HPC system, by using realistic HPC I/O benchmarks. The experimental results show that Regen improves the I/O performance by up to 16.92 × compared with an existing system.

Distributed file system↗
DOE OSTI2025

Data Assimilation for Robust UQ Within Agent-Based Simulation on HPC Systems

Agent-based simulation provides a powerful tool for in silico system modeling. However, these simulations do not provide built-in methods for uncertainty quantification (UQ). Within these types of models a typical approach to UQ is to run multiple realizations of the model then compute aggregate statistics. This approach is limited due to the compute time required for a solution. When faced with an emerging biothreat, public health decisions need to be made quickly and solutions for integrating near real-time data with analytic tools are needed. We propose an integrated Bayesian UQ framework for agent-based models based on sequential Monte Carlo sampling. Given streaming or static data about the evolution of an emerging pathogen this Bayesian framework provides a distribution over the parameters governing the spread of a disease through a population. These estimates of the spread of a disease may be provided to public health agencies seeking to abate the spread. By coupling agent-based simulations with Bayesian modeling in a data assimilation, our proposed framework provides a powerful tool for modeling dynamical systems in silico. We propose a method which reduces model error and provides a range of realistic possible outcomes. Moreover, our method addresses two primary limitations of ABMs: the lack of UQ and an inability to assimilate data. Our proposed framework combines the flexibility of an agent-based model with UQ provided by the Bayesian paradigm in a workflow which scales well to HPC systems. We provide algorithmic details and results on a simulated outbreak with both static and streaming data.

Spannaus, Adam [ORNL] (ORCID:0000000225213657)↗
DOE OSTI2024

Power Profile Monitoring and Tracking Evolution of System-Wide HPC Workloads

The power & energy demands of HPC machines have grown significantly. Modern exascale HPC systems require tens of megawatts of combined power for computing resources and cooling facilities at full capacity. The current energy trend is not sustainable for future HPC systems, and there is a need to work toward the energy efficiency aspect of HPC performance. Energy awareness of the HPC applications at the job level is essential for running an efficient HPC system. This work aims to develop a pipeline to provide a production-level system-wide overview of the HPC workloads' power profile while handling evolving workloads exhibiting new power trends. We developed an open-set classification model for HPC jobs based on the properties of power profiles to continuously provide a system-wide holistic view of recently completed jobs. The pipeline helps continuously monitor the job-level power usage pattern of HPC and enables us to capture the new trends in applications' power behavior. We employed a comprehensive set of techniques to generate job-level data, custom-designed feature extraction methods to extract critical features from jobs' power profiles, clustering techniques powered by generative modeling, and open-set classification for identifying job profiles into known classes or an unknown set. With extensive evaluations, we demonstrate the effectiveness of each component in our pipeline. We provide an analysis of the resulting clusters that characterize the power profile landscape of the Summit supercomputer from more than 60K jobs executed in a year. The open-set classification classifies the known data sets into known classes with high accuracy and identifies unknown data noints with over 85% accuracy.

Karimi, Ahmad Maroof↗